(1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine

C16H24N2S — CID 134417320

IUPAC(1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine
SMILESC=CC/N=C/C(=C\C(C)=C\N(C)C)C1=CCC(C)S1
InChIInChI=1S/C16H24N2S/c1-6-9-17-11-15(10-13(2)12-18(4)5)16-8-7-14(3)19-16/h6,8,10-12,14H,1,7,9H2,2-5H3/b13-12+,15-10+,17-11+
InChIKeyGMUQALHYRBXMKO-OCKJXOKZSA-N
MW276.45 g/mol
LogP4.04
Rot. Bonds6

About (1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine

(1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine (PubChem CID 134417320) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is (1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine
PubChem CID134417320
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name(1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine
SMILESC=CC/N=C/C(=C\C(C)=C\N(C)C)C1=CCC(C)S1
InChIInChI=1S/C16H24N2S/c1-6-9-17-11-15(10-13(2)12-18(4)5)16-8-7-14(3)19-16/h6,8,10-12,14H,1,7,9H2,2-5H3/b13-12+,15-10+,17-11+
InChIKeyGMUQALHYRBXMKO-OCKJXOKZSA-N
XLogP4.04
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine?
The IUPAC name of (1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine (CID 134417320) is (1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine?
The canonical SMILES for (1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine is C=CC/N=C/C(=C\C(C)=C\N(C)C)C1=CCC(C)S1.
What is the InChIKey of (1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine?
The InChIKey is GMUQALHYRBXMKO-OCKJXOKZSA-N. The full InChI is InChI=1S/C16H24N2S/c1-6-9-17-11-15(10-13(2)12-18(4)5)16-8-7-14(3)19-16/h6,8,10-12,14H,1,7,9H2,2-5H3/b13-12+,15-10+,17-11+.
What are the key properties of (1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine?
(1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine has a molecular weight of 276.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-N,N,2-trimethyl-4-(2-methyl-2,3-dihydrothiophen-5-yl)-5-prop-2-enyliminopenta-1,3-dien-1-amine is sourced from PubChem (CID 134417320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).